Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules.

Researchers presented a systematic analysis of the affinity and conformational dynamics between the binding of SARS-CoV-2 receptor-binding domain spike protein and the host angiotensin-converting ...

BioEmu integrates over 200 milliseconds of molecular dynamics simulations with experimental data to predict structural ensembles and thermodynamic properties with near-experimental accuracy.

In particular, we are focusing on molecular simulation technologies to predict high-precision binding affinity, taking into account the dynamics of complex structures consisting of proteins and other ...